MMsINC Database Search


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MMsINC code: MMs00776653

Type: Neutral
Formula: C₁₁H₁₄Cl₂N₂S

SMILES:

Clc1cc(NC(=S)NCCCC)ccc1Cl

InChI:

InChI=1/C11H14Cl2N2S/c1-2-3-6-14-11(16)15-8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2974 kcal/mol

Physical Properties
Molecular Weight: 277.219 g/mol	logS: -5.15761	SlogP: 4.0799	Reactive groups: 0

Topological Properties
Globularity: 0.025592	Sterimol/B1: 2.74567	Sterimol/B2: 2.96558	Sterimol/B3: 3.9072
Sterimol/B4: 4.06104	Sterimol/L: 17.137

Surface and Volume Properties
Accessible surface: 498.057	Positive charged surface: 255.338	Negative charged surface: 242.72	Volume: 246
Hydrophobic surface: 384.499	Hydrophilic surface: 113.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.